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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C6H10 (1,5-Hexadiene)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3185 103 Ag 3082  
2 Ag 3074 69 Ag 3005  
3 Ag 3049 65 Ag 2984  
4 Ag 2963 117 Ag 2846  
5 Ag 1656 14 Ag 1642  
6 Ag 1491 49 Ag 1442  
7 Ag 1424 8 Ag 1416  
8 Ag 1366 32 Ag 1334  
9 Ag 1279 -1 Ag 1280  
10 Ag 1090 -97 Ag 1187  
11 Ag 951 -74 Ag 1025  
12 Ag 860 -64 Ag 924  
13 Ag 526 124 Ag 402  
14 Ag 237 -114 Ag 351  
15 Au 3057 152 Au 2905 mode number reassigned in CCCBDB
16 Au 1161 -51 Au 1212 mode number reassigned in CCCBDB
17 Au 990 -5 Au 995 mode number reassigned in CCCBDB
18 Au 870 -42 Au 912 mode number reassigned in CCCBDB
19 Au 756 -18 Au 774 mode number reassigned in CCCBDB
20 Au 526 -123 Au 649 mode number reassigned in CCCBDB
21 Au 110        
22 Au 56        
23 Bg 3042 131 Bg 2911  
24 Bg 1268 -12 Bg 1280  
25 Bg 1018        
26 Bg 992 -4 Bg 996 mode number reassigned in CCCBDB
27 Bg 870 -43 Bg 913 mode number reassigned in CCCBDB
28 Bg 520 -94 Bg 614 mode number reassigned in CCCBDB
29 Bg 124 -140 Bg 264 mode number reassigned in CCCBDB
30 Bu 3185 105 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3074 79 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3049 74 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2971 136 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1653 11 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1501 56 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1417 -2 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1278        
38 Bu 1264 18 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1023        
40 Bu 868        
41 Bu 476 -76 Bu 552 mode number reassigned in CCCBDB
42 Bu 159        
The calculated vibrational frequencies were scaled by 0.9252

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.